CID 25112651

C19H13Br2FeNO+2 — CID 25112651

IUPAC—
SMILESO=C1Nc2cc(Br)cc(Br)c2/C1=C\[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C14H8Br2NO.C5H5.Fe/c15-9-6-11(16)13-10(5-8-3-1-2-4-8)14(18)17-12(13)7-9;1-2-4-5-3-1;/h1-7H,(H,17,18);1-5H;/q;;+2/b10-5+;;
InChIKeyHOIXZQMBIVGJJF-XKYXOGKGSA-N
MW486.97 g/mol
LogP4.97
Rot. Bonds1

About CID 25112651

CID 25112651 (PubChem CID 25112651) has the molecular formula C19H13Br2FeNO+2 and a molecular weight of 486.97 g/mol.

Molecular Properties

Compound NameCID 25112651
PubChem CID25112651
Molecular FormulaC19H13Br2FeNO+2
Molecular Weight486.97 g/mol
Exact Mass484.87
IUPAC Name—
SMILESO=C1Nc2cc(Br)cc(Br)c2/C1=C\[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C14H8Br2NO.C5H5.Fe/c15-9-6-11(16)13-10(5-8-3-1-2-4-8)14(18)17-12(13)7-9;1-2-4-5-3-1;/h1-7H,(H,17,18);1-5H;/q;;+2/b10-5+;;
InChIKeyHOIXZQMBIVGJJF-XKYXOGKGSA-N
XLogP4.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 25112651?
The IUPAC name of CID 25112651 (CID 25112651) is not available.
What is the SMILES notation for CID 25112651?
The canonical SMILES for CID 25112651 is O=C1Nc2cc(Br)cc(Br)c2/C1=C\[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 25112651?
The InChIKey is HOIXZQMBIVGJJF-XKYXOGKGSA-N. The full InChI is InChI=1S/C14H8Br2NO.C5H5.Fe/c15-9-6-11(16)13-10(5-8-3-1-2-4-8)14(18)17-12(13)7-9;1-2-4-5-3-1;/h1-7H,(H,17,18);1-5H;/q;;+2/b10-5+;;.
What are the key properties of CID 25112651?
CID 25112651 has a molecular weight of 486.97 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25112651 is sourced from PubChem (CID 25112651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).